1-[2-tert-butyl-4-[(2-propan-2-ylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone

C32H44F3N3O2 — CID 20794448

IUPAC1-[2-tert-butyl-4-[(2-propan-2-ylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone
SMILESCC(C)c1ccccc1C(c1ccc(OC(F)(F)F)cc1)N1CCN(C(=O)CC2CCNCC2)C(C(C)(C)C)C1
InChIInChI=1S/C32H44F3N3O2/c1-22(2)26-8-6-7-9-27(26)30(24-10-12-25(13-11-24)40-32(33,34)35)37-18-19-38(28(21-37)31(3,4)5)29(39)20-23-14-16-36-17-15-23/h6-13,22-23,28,30,36H,14-21H2,1-5H3
InChIKeyBAQZWOJLFKMGGH-UHFFFAOYSA-N
MW559.72 g/mol
LogP6.75
Rot. Bonds7

About 1-[2-tert-butyl-4-[(2-propan-2-ylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone

1-[2-tert-butyl-4-[(2-propan-2-ylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone (PubChem CID 20794448) has the molecular formula C32H44F3N3O2 and a molecular weight of 559.72 g/mol. Its IUPAC name is 1-[2-tert-butyl-4-[(2-propan-2-ylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone.

Molecular Properties

Compound Name1-[2-tert-butyl-4-[(2-propan-2-ylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone
PubChem CID20794448
Molecular FormulaC32H44F3N3O2
Molecular Weight559.72 g/mol
Exact Mass559.34
IUPAC Name1-[2-tert-butyl-4-[(2-propan-2-ylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone
SMILESCC(C)c1ccccc1C(c1ccc(OC(F)(F)F)cc1)N1CCN(C(=O)CC2CCNCC2)C(C(C)(C)C)C1
InChIInChI=1S/C32H44F3N3O2/c1-22(2)26-8-6-7-9-27(26)30(24-10-12-25(13-11-24)40-32(33,34)35)37-18-19-38(28(21-37)31(3,4)5)29(39)20-23-14-16-36-17-15-23/h6-13,22-23,28,30,36H,14-21H2,1-5H3
InChIKeyBAQZWOJLFKMGGH-UHFFFAOYSA-N
XLogP6.75
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.72
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-tert-butyl-4-[(5-ethyl-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone
CID 154536974
1-[4-[bis(4-fluorophenyl)methyl]-2-tert-butylpiperazin-1-yl]-2-piperidin-4-ylethanone
CID 20794499
2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-propoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone
CID 162549356
bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]-phenylmethyl]piperazin-1-yl]ethanone);bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-ethylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone)
CID 159244615
1-[2-tert-butyl-4-[(5-ethyl-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone
CID 142220142
2-(1-acetylpiperidin-4-yl)-1-[2-fluoro-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone
CID 142220126
2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propan-1-one
CID 20794644
tert-butyl 4-[2-oxo-2-[(2S)-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]ethyl]piperidine-1-carboxylate
CID 58591083
2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 20794645
tert-butyl 4-[2-[(2S)-2-tert-butyl-4-[phenyl-(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
CID 71058914
5-[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-3-[2-(methylamino)ethyl]-5-oxopentanamide
CID 142219993
tert-butyl 4-[2-[(2S)-2-tert-butyl-4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
CID 71058801

Frequently Asked Questions

What is the IUPAC name of 1-[2-tert-butyl-4-[(2-propan-2-ylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone?
The IUPAC name of 1-[2-tert-butyl-4-[(2-propan-2-ylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone (CID 20794448) is 1-[2-tert-butyl-4-[(2-propan-2-ylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone.
What is the SMILES notation for 1-[2-tert-butyl-4-[(2-propan-2-ylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone?
The canonical SMILES for 1-[2-tert-butyl-4-[(2-propan-2-ylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone is CC(C)c1ccccc1C(c1ccc(OC(F)(F)F)cc1)N1CCN(C(=O)CC2CCNCC2)C(C(C)(C)C)C1.
What is the InChIKey of 1-[2-tert-butyl-4-[(2-propan-2-ylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone?
The InChIKey is BAQZWOJLFKMGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44F3N3O2/c1-22(2)26-8-6-7-9-27(26)30(24-10-12-25(13-11-24)40-32(33,34)35)37-18-19-38(28(21-37)31(3,4)5)29(39)20-23-14-16-36-17-15-23/h6-13,22-23,28,30,36H,14-21H2,1-5H3.
What are the key properties of 1-[2-tert-butyl-4-[(2-propan-2-ylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone?
1-[2-tert-butyl-4-[(2-propan-2-ylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone has a molecular weight of 559.72 g/mol, XLogP of 6.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-tert-butyl-4-[(2-propan-2-ylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone is sourced from PubChem (CID 20794448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).